ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate

C18H19N3O5 — CID 3241678

IUPACethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)CC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(N)O1
InChIInChI=1S/C18H19N3O5/c1-3-24-14(22)8-13-12(9-19)15(11-6-5-7-21-10-11)16(17(20)26-13)18(23)25-4-2/h5-7,10,15H,3-4,8,20H2,1-2H3
InChIKeyDNBKYYNDOFWJRK-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.66
Rot. Bonds6

About ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate

ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate (PubChem CID 3241678) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
PubChem CID3241678
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Nameethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)CC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(N)O1
InChIInChI=1S/C18H19N3O5/c1-3-24-14(22)8-13-12(9-19)15(11-6-5-7-21-10-11)16(17(20)26-13)18(23)25-4-2/h5-7,10,15H,3-4,8,20H2,1-2H3
InChIKeyDNBKYYNDOFWJRK-UHFFFAOYSA-N
XLogP1.66
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4S)-2-amino-5-cyano-6-ethyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 7327444
methyl (4R)-2-amino-5-cyano-6-(methoxymethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 902354
3-O-ethyl 5-O-methyl (4R)-2-amino-6-methyl-4-pyridin-3-yl-4H-pyran-3,5-dicarboxylate
CID 679375
3-O-ethyl 5-O-methyl (4S)-2-amino-6-methyl-4-pyridin-3-yl-4H-pyran-3,5-dicarboxylate
CID 679376
tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 5236789
ethyl 5-amino-8-cyano-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 3241886
ethyl (4R)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-thiophen-3-yl-4H-pyran-3-carboxylate
CID 1089616
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate
CID 110193135
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 6544194
ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate (CID 3241678) is ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate is CCOC(=O)CC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(N)O1.
What is the InChIKey of ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The InChIKey is DNBKYYNDOFWJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-3-24-14(22)8-13-12(9-19)15(11-6-5-7-21-10-11)16(17(20)26-13)18(23)25-4-2/h5-7,10,15H,3-4,8,20H2,1-2H3.
What are the key properties of ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate?
ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3241678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).